CID 46174176

1,2-dioctanoyl-sn-glycero-3-phospho-(1d-myo-inositol-4-phosphate)(3-)

Structural Information

Molecular Formula
C25H48O16P2
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24?,25?/m1/s1
InChIKey
SNIQYSSXZJPPEL-NWIWAUOTSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.24176 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.24904 257.3
[M+Na]+ 689.23098 250.7
[M-H]- 665.23448 258.2
[M+NH4]+ 684.27558 258.2
[M+K]+ 705.20492 247.2
[M+H-H2O]+ 649.23902 235.4
[M+HCOO]- 711.23996 261.4
[M+CH3COO]- 725.25561 259.3
[M+Na-2H]- 687.21643 232.3
[M]+ 666.24121 254.2
[M]- 666.24231 254.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.